6899039 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 4 4 4 5 6 6 6 7 7 8 8 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 22 22 22 9 3 7 9 10 5 11 26 8 10 36 37 13 14 9 10 15 16 15 17 22 18 23 19 24 25 20 27 20 28 21 29 21 30 31 32 33 34 35 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 5 -1 4 8 10 9 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 0.5165 2.2677 2.3254 -1.6817 -1.1119 0.6937 3.3968 0.1763 0.9804 1.1162 -3.0858 -5.054 3.2723 4.6733 -3.6654 -3.895 -5.863 4.4087 5.8097 -5.2835 5.6773 -5.6741 2.3363 4.8112 -3.0354 -1.1576 -3.4781 -6.946 4.3075 6.7978 -5.9137 6.5622 -5.0536 -5.7984 -6.655 1.3552 -0.2924 -1.0833 0.5398 1.9373 0.1011 1.3182 3.7099 -0.2635 1.2751 0.0327 2.4173 -0.0334 -1.4346 -1.6577 0.3107 -1.3022 1.1029 -0.2982 -2.4666 -0.4983 0.9704 -1.8869 -2.7907 -2.1965 1.3889 -2.189 -0.7628 2.1063 -0.3881 -3.5481 -0.0474 1.855 -2.5167 -3.5084 -3.1456 -2.7789 4.4788 3.9487 -0.0046 0.0002 0.0015 -0.0003 0.0001 0.0014 0.0005 0.0002 -0.0013 0.0007 -0.0005 0.0018 -0.0008 0.0014 0.0016 -0.0026 -0.0002 -0.0011 0.0011 -0.0024 -0.0001 0.0034 -0.0015 0.0023 0.0049 0.0032 -0.0042 0.0017 -0.002 0.0018 -0.0035 -0.0004 -0.5441 1.0312 -0.4839 0.0026 0.0014 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0069455F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.4683 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 17485344992793143703 11045515 52 18114181878732803988 11405975 8 18341618144340366641 11578080 2 16843026787956516194 12107183 9 18269565957677041473 12236239 1 18060701684475145313 12403259 226 18409443722196782501 12516196 113 18411980252271078280 12596602 18 17561366196761348490 12916754 54 18338517555978270225 13167823 11 18411134766711137231 13402501 40 18408887321467139723 13533116 47 18266459996131210579 13685833 64 18408045113214444659 13740256 8 18410012134867971679 13862211 1 18408602539850596186 13911852 28 18339920407517865158 13955234 65 18054509385364666465 14341114 176 18411704300817476097 14420673 8 18338802217451800111 15183329 4 18334292042039420155 15196674 1 18410856568393416867 15352361 1 18410575063193530186 15927050 60 17838615918465295276 17492 89 18265895955309168403 17844677 252 18412269467058626057 17857418 61 18411699894059964407 18222031 100 18409727348672001136 20028762 73 18201998871547354535 20645477 70 18261953049964680817 21065198 57 18338516456334754073 21267235 1 18411426098089049095 21478907 32 18265332794485410376 21709351 56 18410003360777313621 221490 88 18263649626829696099 22393880 68 18040984155898315763 22950370 63 18410294683649738390 23402539 116 18341327812302178471 23522609 53 18120688844275276245 23559900 14 18411129273653694233 3004659 81 18113620058698055254 314194 84 18409173233150010818 335352 9 18410291381516525693 3421961 26 18412823620660828720 4073 2 18114749333990374067 4214541 1 18410856560447034497 46194498 28 17458907149180723204 465052 167 18273217487058004462 5104073 3 18202007663856125153 559249 180 18411980235608316583 59682541 35 18272357695320300826 77188 2 18411418406304619908 7970288 3 18337950078534012530 8863177 126 17969799651334104651 9709674 26 18190745422134979563 9981440 41 17402324270702792425 999808 66 17895490184763368595 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 421.98 15.3 3.01 0.59 5.11 0.97 0 -10.41 0 -0.29 0 0.01 -0.03 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 921.518 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 227.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 16 15 3 14 4 13 6 8 17 5 7 18 2 10 9 12 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.57 10 0.5 11 0.1 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.11 20 -0.15 21 -0.15 22 0.14 23 0.15 24 0.15 25 0.15 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.51 30 0.15 31 0.15 32 0.15 36 0.4 37 0.4 4 -0.46 5 -0.49 6 -0.85 7 0.12 8 0.45 9 0.63 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 4 donor 1 5 acceptor 1 6 donor 3 3 6 10 cation 5 2 3 8 9 10 rings 6 11 12 15 16 17 20 rings 6 7 13 14 18 19 21 rings 22 0 0 0 1 1 0 0 1 2